N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide

C35H35N9OS — CID 52934990

IUPACN-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
SMILESCCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6cnc(C)s6)c5)nc5ccccn45)n3)cc2)CC1
InChIInChI=1S/C35H35N9OS/c1-3-42-17-19-43(20-18-42)28-12-10-26(11-13-28)39-35-36-15-14-30(40-35)34-33(41-31-9-4-5-16-44(31)34)25-7-6-8-27(21-25)38-32(45)22-29-23-37-24(2)46-29/h4-16,21,23H,3,17-20,22H2,1-2H3,(H,38,45)(H,36,39,40)
InChIKeyZBJCDCGRJXQNDV-UHFFFAOYSA-N
MW629.79 g/mol
LogP6.29
Rot. Bonds9

About N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide

N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide (PubChem CID 52934990) has the molecular formula C35H35N9OS and a molecular weight of 629.79 g/mol. Its IUPAC name is N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
PubChem CID52934990
Molecular FormulaC35H35N9OS
Molecular Weight629.79 g/mol
Exact Mass629.27
IUPAC NameN-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
SMILESCCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6cnc(C)s6)c5)nc5ccccn45)n3)cc2)CC1
InChIInChI=1S/C35H35N9OS/c1-3-42-17-19-43(20-18-42)28-12-10-26(11-13-28)39-35-36-15-14-30(40-35)34-33(41-31-9-4-5-16-44(31)34)25-7-6-8-27(21-25)38-32(45)22-29-23-37-24(2)46-29/h4-16,21,23H,3,17-20,22H2,1-2H3,(H,38,45)(H,36,39,40)
InChIKeyZBJCDCGRJXQNDV-UHFFFAOYSA-N
XLogP6.29
TPSA103.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.79
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide?
The IUPAC name of N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide (CID 52934990) is N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide.
What is the SMILES notation for N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide?
The canonical SMILES for N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide is CCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6cnc(C)s6)c5)nc5ccccn45)n3)cc2)CC1.
What is the InChIKey of N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide?
The InChIKey is ZBJCDCGRJXQNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N9OS/c1-3-42-17-19-43(20-18-42)28-12-10-26(11-13-28)39-35-36-15-14-30(40-35)34-33(41-31-9-4-5-16-44(31)34)25-7-6-8-27(21-25)38-32(45)22-29-23-37-24(2)46-29/h4-16,21,23H,3,17-20,22H2,1-2H3,(H,38,45)(H,36,39,40).
What are the key properties of N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide?
N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide has a molecular weight of 629.79 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide is sourced from PubChem (CID 52934990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).